1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea

C16H17ClN2O2S2 — CID 53489076

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2cccc(SC)c2)c(OC)cc1Cl
InChIInChI=1S/C16H17ClN2O2S2/c1-20-14-9-13(15(21-2)8-12(14)17)19-16(22)18-10-5-4-6-11(7-10)23-3/h4-9H,1-3H3,(H2,18,19,22)
InChIKeyJTLHCQJJMFGLQU-UHFFFAOYSA-N
MW368.91 g/mol
LogP4.89
Rot. Bonds5

About 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea

1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea (PubChem CID 53489076) has the molecular formula C16H17ClN2O2S2 and a molecular weight of 368.91 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea
PubChem CID53489076
Molecular FormulaC16H17ClN2O2S2
Molecular Weight368.91 g/mol
Exact Mass368.04
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2cccc(SC)c2)c(OC)cc1Cl
InChIInChI=1S/C16H17ClN2O2S2/c1-20-14-9-13(15(21-2)8-12(14)17)19-16(22)18-10-5-4-6-11(7-10)23-3/h4-9H,1-3H3,(H2,18,19,22)
InChIKeyJTLHCQJJMFGLQU-UHFFFAOYSA-N
XLogP4.89
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365187
1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 2439903
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 17300163
1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
CID 2206703
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea
CID 29175690
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316356
1-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)thiourea
CID 19676032
1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53364887
1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488867
1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)thiourea
CID 19677525
dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 53489039

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea (CID 53489076) is 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea is COc1cc(NC(=S)Nc2cccc(SC)c2)c(OC)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea?
The InChIKey is JTLHCQJJMFGLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S2/c1-20-14-9-13(15(21-2)8-12(14)17)19-16(22)18-10-5-4-6-11(7-10)23-3/h4-9H,1-3H3,(H2,18,19,22).
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea?
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea has a molecular weight of 368.91 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 53489076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).